α-NETA   Click here for help

GtoPdb Ligand ID: 9781

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: α-NETA is a small molecule inhibitor of the chemerin receptor 1 (CMKLR1) [1], a chemoattractant receptor involved in leukocyte trafficking. This compound may be used as the iodide salt (PubChem CID 11957648). We show the chemical structure for the parent molecule.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 17.07
Molecular weight 242.15
XLogP 2.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1cccc2c1cccc2)CC[N+](C)(C)C
Isomeric SMILES O=C(c1cccc2c1cccc2)CC[N+](C)(C)C
InChI InChI=1S/C16H20NO/c1-17(2,3)12-11-16(18)15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,11-12H2,1-3H3/q+1
InChI Key WZJKPXZLQTXALB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium
Database Links Click here for help
Specialist databases
GPCRdb Ligand alpha-NETA
Other databases
ChEMBL Ligand CHEMBL1358898
GtoPdb PubChem SID 354702254
PubChem CID 1518
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UniChem Compound Search for chemical match using the InChIKey WZJKPXZLQTXALB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WZJKPXZLQTXALB-UHFFFAOYSA-N